1-[5-(benzyloxy)-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 170274
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1cccc(c1)COc1cc(c(cc1)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(OCc2ccccc2)ccc1O
• InChI: InChI=1S/C15H14O3/c1-11(16)14-9-13(7-8-15(14)17)18-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
• InChIKey: LAFHMZQSDSXTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(benzyloxy)-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-(benzyloxy)-2-hydroxyphenyl]ethanone
• Synonyms: 1-[2-Hydroxy-5-(phenylmethoxy)phenyl]ethanone; 1-(5-Benzyloxy-2-hydroxyphenyl)ethanone; 5'-Benzyloxy-2'-hydroxyacetophenone; 2-Hydroxy-5-benzyloxyacetophenone

Database IDs

• CAS Number: 30992-63-3
• PubChem SID: 164226184
• PubChem CID: 12870928

CALCULATED PROPERTIES

• Acid pKa: 10.537781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.444126
• LogD (pH = 7.4): 3.443816
• Log P: 3.44413
• Molar Refractivity: 69.5175 cm^3
• Polarizability: 26.774092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 64-66°C

Safety Information

• Storage Condition: Refrigerator